2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid

C44H72O4 — CID 160798778

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid
SMILESCC(=O)OC(C)(C)C1CC=C(C)CC1.CC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1(C)CC(=O)O)C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C32H52O2.C12H20O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34;1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h20-23H,10-19H2,1-9H3,(H,33,34);5,11H,6-8H2,1-4H3
InChIKeySCUCIBVVKNPGEZ-UHFFFAOYSA-N
MW665.06 g/mol
LogP11.66
Rot. Bonds6

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid (PubChem CID 160798778) has the molecular formula C44H72O4 and a molecular weight of 665.06 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid
PubChem CID160798778
Molecular FormulaC44H72O4
Molecular Weight665.06 g/mol
Exact Mass664.54
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid
SMILESCC(=O)OC(C)(C)C1CC=C(C)CC1.CC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1(C)CC(=O)O)C4(C)C)C3(C)C)C2(C)C
InChIInChI=1S/C32H52O2.C12H20O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34;1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h20-23H,10-19H2,1-9H3,(H,33,34);5,11H,6-8H2,1-4H3
InChIKeySCUCIBVVKNPGEZ-UHFFFAOYSA-N
XLogP11.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.06
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid (CID 160798778) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid is CC(=O)OC(C)(C)C1CC=C(C)CC1.CC1CCC2CC1(C1(C)CCC3CC1(C14CC(CCC1(C)CC(=O)O)C4(C)C)C3(C)C)C2(C)C.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid?
The InChIKey is SCUCIBVVKNPGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2.C12H20O2/c1-20-10-11-21-16-30(20,25(21,2)3)29(9)15-13-23-18-32(29,27(23,6)7)31-17-22(26(31,4)5)12-14-28(31,8)19-24(33)34;1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h20-23H,10-19H2,1-9H3,(H,33,34);5,11H,6-8H2,1-4H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid has a molecular weight of 665.06 g/mol, XLogP of 11.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate;2-[2,6,6-trimethyl-1-[2,6,6-trimethyl-2-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-1-bicyclo[3.1.1]heptanyl]-2-bicyclo[3.1.1]heptanyl]acetic acid is sourced from PubChem (CID 160798778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).